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Mn3Ru2

Alexandria ALEX

Alex-ID: agm005409853 · Space group: R-3m (#166)

Basic Information

Formula
Mn3Ru2
Alex-ID
agm005409853
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
61.38
ų
Cell a
10.5705
Å
Cell b
10.5705
Å
Cell c
10.5705
Å
α angle
14.14
°
β angle
14.14
°
γ angle
14.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Ru2
Mn
3.00 · 60.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1584
eV/atom
Formation energy
0.1568
eV/atom
Corrected total energy
-45.2766
eV
Raw total energy
-45.2766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.4117
Total magnetisation
0.5821
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

MnRu3 Mn

Computed at

2023-03-19 11:32:42.531799

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005409853).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005409853
data_agm005409853
_cell_length_a     10.57048
_cell_length_b     10.57048
_cell_length_c     10.57048
_cell_angle_alpha  14.14272
_cell_angle_beta   14.14272
_cell_angle_gamma  14.14272
_cell_volume       61.37571
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.80319 0.80319 0.80319 1.00000
  Mn3 Mn 0.19681 0.19681 0.19681 1.00000
  Ru1 Ru 0.59989 0.59989 0.59989 1.00000
  Ru2 Ru 0.40011 0.40011 0.40011 1.00000
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